Annual Reports in Computational Chemistry: Volume 10

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

Klappentext

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

Inhalt

*** Section A-Quantum Chemistry

1. Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers*Alvaro Vazquez-Mayagoitia, W. Scott Thornton, Jeff R. Hammond and Robert J. Harrison

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2. On the Transferability of Three Water Models Developed by Adaptive Force Matching*Hongyi Hu, Zhonghua Ma and Feng Wang

   • Section B-Biological Applications

3. Seeing the Forest in Lieu of the Trees: Continuum Simulations of Cell Membranes at Large Length Scales*Kayla Sapp, Roie Shlomovitz and Lutz Maibaum

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4. A Microscopic View of the Mechanisms of Active Transport Across the Cellular Membrane*Giray Enkavi, Jing Li, Pochao Wen, Sundarapandian Thangapandian, Mahmoud Moradi, Tao Jiang, Wei Han and Emad Tajkhorshid

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5. Monte Carlo Simulation of Electrolyte Solutions in Biology: In and Out of Equilibrium*Dezs Boda

   • Section C-Chemical Education

6. The Development and Implementation of a Bio-Molecular Docking Exercise for the General Chemistry Laboratory

   **Clare E. O'Grady, Peter Talpey, Timothy E. Elgren and Adam W. Van Wynsberghe